Local structure in Fe-doped BaTiO₃ studied by X-ray fluorescence holography and extended X-ray absorption fine structure

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Abstract
X-ray fluorescence holography (XFH) and extended X-ray absorption fine structure (EXAFS) measurements were used to investigate local structure around Fe ions in Fe-doped BaTiO₃ crystal. XFH-reconstructed atomic images exhibited two notable features: the Ti images showed higher intensities than simulations, whereas the Ba images were significantly blurred. These features were qualitatively reproduced by introducing positional fluctuations of Ba atoms into the simulations, which blur the Ba atomic images and suppress artifacts in the B-site plane. However, the experimental results could not be fully reproduced even with large Ba positional fluctuations, suggesting additional factors such as partial Fe substitution at the Ba site or nanoscale aggregation of Fe. The EXAFS analysis further supports this picture by suggesting a minor contribution from Fe at the Ba site and a weak Fe–Ba correlation. This study provides fundamental insights into how dilute dopants modify local structure and functionality of BaTiO₃.
Funding Information
  • Fusion Oriented REsearch for disruptive Science and Technology (JPMJFR236G)
  • Deutsche Forschungsgemeinschaft (GRK2495/H)
  • Japan Society for the Promotion of Science (2019/R1)
  • Japan Society for the Promotion of Science (20H05878)
  • Japan Society for the Promotion of Science (20H05881)
  • Japan Society for the Promotion of Science (20H05882)
  • Japan Society for the Promotion of Science (23H04118)
  • Japan Society for the Promotion of Science (23H05449)
  • Japan Society for the Promotion of Science (25H00606)

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